Information card for entry 4133858

Structure parameters

• Chemical name: Ph2-Me2-PQPL+
• Formula: C53 H35 Cl F3 N2 O3 S
• Calculated formula: C53 H35 Cl F3 N2 O3 S
• Title of publication: Open-Shell Effects on Optoelectronic Properties: Antiambipolar Charge Transport and Anti-Kasha Doublet Emission from a <i>N</i>-substituted Bisphenalenyl.
• Authors of publication: Imran, Muhammad; Wehrmann, Caleb M.; Chen, Mark S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 11.1341 ± 0.0008 Å
• b: 11.4202 ± 0.0008 Å
• c: 17.6484 ± 0.0013 Å
• α: 98.088 ± 0.002°
• β: 107.59 ± 0.002°
• γ: 101.597 ± 0.002°
• Cell volume: 2046.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1064
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.217
• Weighted residual factors for all reflections included in the refinement: 0.2366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No